7-{[2-(pyrrolidin-1-yl)ethyl]amino}-13,14-dihydro-8H-5-oxa-14-azapentaphene-8,13-dione

• ChemBase ID: 193278
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: c12c(c(=O)c3c(c2=O)cccc3)c(cc2c1[nH]c1c(o2)cccc1)NCCN1CCCC1
• Canonical SMILES: O=c1c2ccccc2c(=O)c2c1c1[nH]c3ccccc3oc1cc2NCCN1CCCC1
• InChI: InChI=1S/C26H23N3O3/c30-25-16-7-1-2-8-17(16)26(31)23-22(25)19(27-11-14-29-12-5-6-13-29)15-21-24(23)28-18-9-3-4-10-20(18)32-21/h1-4,7-10,15,27-28H,5-6,11-14H2
• InChIKey: MEWDVTBNEJPOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(pyrrolidin-1-yl)ethyl]amino}-13,14-dihydro-8H-5-oxa-14-azapentaphene-8,13-dione
• IUPAC Traditional name: 7-{[2-(pyrrolidin-1-yl)ethyl]amino}-14H-5-oxa-14-azapentaphene-8,13-dione

Database IDs

• PubChem SID: 164249188
• PubChem CID: 4311096

CALCULATED PROPERTIES

• Acid pKa: 15.9785595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9328098
• LogD (pH = 7.4): 5.478271
• Log P: 5.7328935
• Molar Refractivity: 125.5739 cm^3
• Polarizability: 47.028248 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds